8TRY

Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor X20348

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.03320
Spacegroup name	P 21 21 21
Unit cell lengths	54.862, 96.623, 130.973
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.360 - 2.350
R-factor	0.19903
Rwork	0.196
R-free	0.25633
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.592
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PDB-REDO

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.360	2.430
High resolution limit [Å]	2.350	2.350
Rmerge	0.174	1.097
Rpim	0.098	0.604
Number of reflections	25227	2532
<I/σ(I)>	5.3	1.4
Completeness [%]	85.8
Redundancy	3.4	3.4
CC(1/2)	0.986	0.396

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	290	0.1 M TRIS-HCL, 2.0-1.8 M AMMONIUM SULFATE, 2%-5% V/V PPG P400